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A Pymatgen IO module for setting up OpenMM simulations.

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SophiaRuan/pymatgen-io-openmm

 
 

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Pymatgen-IO-OpenMM

This repo contains a setup workflow for OpenMM simulations.

This package is a Pymatgen Addon package. From v2022.0.3, pymatgen supports namespace packages.

Usage

You can install this package from source and all functionality will be available under:

from pymatgen.<namespace>.<addon_name> import *

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A Pymatgen IO module for setting up OpenMM simulations.

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  • Python 100.0%